2-オクテン酸

trans-2-Octenoic acid

HCID 5282714
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基本情報

CAS
1470-50-4
標準SMILES
CCCCC/C=C/C(=O)O
InChIKey
CWMPPVPFLSZGCY-VOTSOKGWSA-N
分子式
C8H14O2
平均分子量
142.2 g/mol
単同位体質量
142.09937969

概要

(2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a monounsaturated fatty acid, an olefinic fatty acid, a straight-chain fatty acid and a medium-chain fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.

名称と識別子

優先名称
trans-2-Octenoic acid
IUPAC
(E)-oct-2-enoic acid
現地名
2-オクテン酸
英語名
trans-2-Octenoic acid
分子式
C8H14O2
分子量
142.2

名称と別名

trans-2-Octenoic acid1871-67-6(E)-2-Octenoic acid2-Octenoic acid, (2E)-(2E)-2-Octenoic acid(2E)-oct-2-enoic acidtrans-alpha-octenoic acidtrans-2-Octenoate(E)-2-OctenoateOct-2-enoic acid (E)UNII-C0057TJ59EFEMA NO. 3957
名称をさらに表示
2-オクテン酸オクタ-2-エン酸2-OCTENOIC ACIDT2 OCTENOIC ACIDFEMA NUMBER 39572-OCTENOIC ACID 97%RARECHEM AL BK 01642-OCTENOIC ACID (TRANS-)2-Octenoic acid oct-2-enoic acid
C0057TJ59EC8:1n-6EINECS 217-491-42-Octenoic acid, trans-(E)-Oct-2-enoateCHEBI:86544DTXSID50904721(E)-2-OCTENOIC ACID [FHFI]

データベース識別子

CAS
1470-50-4、1871-67-6
PubChem CID
5282714
DTXSID
DTXSID50904721
ChEMBL
CHEMBL4277871
ChEBI
CHEBI:86544
UNII
C0057TJ59E
EC Number
217-491-4
Nikkaji
J98.019F、J98.020J

物性

構造計算による物性

XLogP
2.7
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
5
重原子数
10

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
LogP2.9
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.935-0.941
Flavoring AgentsEU Flavoring substances
Solubility · 3 件

slightly

Insoluble in water; soluble in oils

Soluble (in ethanol)

物理化学的性質

融点
5 · 5-6 °C(lit.)
沸点
154 °C22 · 154 °C22 mm Hg(lit.)
比重(密度)
0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.4588(lit.)
闪点
230 °F · >230 °F
酸解離定数(Pka)
4.78 · 4.78±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Octenoic acid, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Octenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk
3
ridadr
UN 3265 8/PG 2
risk_code
34
hazard_code
C
safety_code
26-27-28-36/37/39-45

化学と産業

薬理情報

Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Biosynthesis

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

サプライヤー12 社

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611

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